Information card for entry 7015263

Structure parameters

• Formula: C26 H24 B N3 O
• Calculated formula: C26 H24 B N3 O
• SMILES: O(c1ccc(C#Cc2c(cc(B3N(c4c(N3CC)cccc4)CC)cc2)C#N)cc1)C
• Title of publication: Syntheses, crystal structures, photophysical and theoretical studies of 1,3,2-benzodiazaborolyl-functionalized diphenylacetylenes.
• Authors of publication: Weber, Lothar; Eickhoff, Daniel; Werner, Vanessa; Böhling, Lena; Schwedler, Stefanie; Chrostowska, Anna; Dargelos, Alain; Maciejczyk, Małgorzata; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4434 - 4446
• a: 7.6596 ± 0.0002 Å
• b: 8.2312 ± 0.0001 Å
• c: 18.3644 ± 0.0003 Å
• α: 100.449 ± 0.0011°
• β: 90.0371 ± 0.0011°
• γ: 108.983 ± 0.001°
• Cell volume: 1074.49 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No